1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone

C23H27FN6O2 — CID 138516076

IUPAC1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCC(=O)N1C(C)CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1C
InChIInChI=1S/C23H27FN6O2/c1-13-8-16(9-14(2)30(13)15(3)31)18-10-25-23(29-12-27-28-22(18)29)26-11-19-17-6-7-32-21(17)5-4-20(19)24/h4-5,10,12-14,16H,6-9,11H2,1-3H3,(H,25,26)
InChIKeyAKSIDCVDZGPFBV-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.31
Rot. Bonds4

About 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone

1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 138516076) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID138516076
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCC(=O)N1C(C)CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1C
InChIInChI=1S/C23H27FN6O2/c1-13-8-16(9-14(2)30(13)15(3)31)18-10-25-23(29-12-27-28-22(18)29)26-11-19-17-6-7-32-21(17)5-4-20(19)24/h4-5,10,12-14,16H,6-9,11H2,1-3H3,(H,25,26)
InChIKeyAKSIDCVDZGPFBV-UHFFFAOYSA-N
XLogP3.31
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone (CID 138516076) is 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone is CC(=O)N1C(C)CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1C.
What is the InChIKey of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is AKSIDCVDZGPFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-13-8-16(9-14(2)30(13)15(3)31)18-10-25-23(29-12-27-28-22(18)29)26-11-19-17-6-7-32-21(17)5-4-20(19)24/h4-5,10,12-14,16H,6-9,11H2,1-3H3,(H,25,26).
What are the key properties of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone?
1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 438.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 138516076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).